CID 11605

1,3-cyclohexadiene

Structural Information

Molecular Formula

C₆H₈

SMILES

C1CC=CC=C1

InChI

InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2

InChIKey

MGNZXYYWBUKAII-UHFFFAOYSA-N

Compound name

cyclohexa-1,3-diene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 203
References: 125355
Patents: 80.0626 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	81.069876	111.9
[M+Na]+	103.05182	118.6
[M-H]-	79.055324	115.3
[M+NH4]+	98.096423	135.7
[M+K]+	119.02576	118.0
[M+H-H2O]+	63.059860	107.1
[M+HCOO]-	125.06080	136.1
[M+CH3COO]-	139.07645	161.8
[M+Na-2H]-	101.03727	121.7
[M]+	80.062051	108.9
[M]-	80.063149	108.9

Literature stripe

literature stripe

Patent stripe

patents stripe